1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one

C9H13NO2S2 — CID 142703179

IUPAC1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one
SMILESCC1(C(=O)N2CCCC2=O)CSSC1
InChIInChI=1S/C9H13NO2S2/c1-9(5-13-14-6-9)8(12)10-4-2-3-7(10)11/h2-6H2,1H3
InChIKeyUJPSQNLBIWBZAK-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.54
Rot. Bonds1

About 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one

1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one (PubChem CID 142703179) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one
PubChem CID142703179
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one
SMILESCC1(C(=O)N2CCCC2=O)CSSC1
InChIInChI=1S/C9H13NO2S2/c1-9(5-13-14-6-9)8(12)10-4-2-3-7(10)11/h2-6H2,1H3
InChIKeyUJPSQNLBIWBZAK-UHFFFAOYSA-N
XLogP1.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-oxopyrrolidine-1-carboxylic acid;zinc
CID 174972169
2-oxopyrrolidine-1-carboxylic acid;urea
CID 158320427
N-methyl-2-oxopyrrolidine-1-carboxamide
CID 18176273
zinc bis(2-oxopyrrolidine-1-carboxylate)
CID 22183105
potassium 2-oxopyrrolidine-1-carboxylate
CID 23675141
1-(2-oxopiperidine-1-carbonyl)piperidin-2-one
CID 18425054
1-(adamantane-1-carbonyl)piperidin-2-one
CID 153488108
sodium;2-oxopyrrolidine-1-carboxylate;hydrate
CID 139621831
1-acetylazonan-2-one
CID 19035113
3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 68816336
2-hydroxy-1-(2-oxopyrrolidin-1-yl)butane-1,3-dione
CID 10932126
1-(2-aminoacetyl)pyrrolidin-2-one
CID 55208573

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one (CID 142703179) is 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one is CC1(C(=O)N2CCCC2=O)CSSC1.
What is the InChIKey of 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one?
The InChIKey is UJPSQNLBIWBZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-9(5-13-14-6-9)8(12)10-4-2-3-7(10)11/h2-6H2,1H3.
What are the key properties of 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one?
1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one has a molecular weight of 231.34 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyldithiolane-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 142703179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).